[Wien] Regarding warning in energies for SCF calculations

[Laurence Marks]

I do not see any obvious problems. Did you use a viewer of some type
to check that the molecule(s) look OK? Sometimes this shows up errors
in the positions.

Assuming that there are no position errors, your RMTs look reasonable.
You will need to either increase the compilation parameters or use
mpi. This depends upon what your computer/cluster is.

On Sun, Oct 14, 2012 at 1:10 PM, Kondaiah Samudrala
<konda.physics at gmail.com> wrote:
> Dear Sir,
>
> Here with i am attaching Structure file, in1 and in2 files.
>
> with regards
> S.Appalakondaiah



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi